Raddeanin A

C47H76O16CAS 89412-79-3897.11 g/mol

Open in Covalent MOL file
OOOOOOHOOHHOOHOHOHOOHOHOH
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C47H76O16
Molar mass
897.11 g/mol
Exact mass
896.5133 Da
logP
2.37Crippen estimate
Polar surface area
254.5 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
8
Stereocentres
S, S, R, S, R, S, S, R, R, S, S, S, R, R, S, S, R, S, S, R, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
89412-79-3
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
VQQGPFFHGWNIGX-PPCHTBMASA-N
InChI
InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • ARaddeanin A
  • Olean-12-en-28-oic acid, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-, (3β)-
  • (3β)-3-[(O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid
  • Raddeanoside R3
  • NSC 382873
  • Raddeanin R3

Work with Raddeanin A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Kalopanax saponin H128730-82-583 % similar Raddeanoside R8124961-61-183 % similar Hederasaponin B36284-77-281 % similar α-Hederin27013-91-880 % similar Pulsatilla saponin D68027-15-680 % similar Dipsacoside B33289-85-974 % similar Hederacoside C14216-03-672 % similar Macranthoidin A140360-29-871 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Hederacolchiside A1106577-39-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook